CID 7131694

3-oxo-3-(piperazin-1-yl)propanenitrile hydrochloride

Structural Information

Molecular Formula

C₇H₁₁N₃O

SMILES

C1CN(CCN1)C(=O)CC#N

InChI

InChI=1S/C7H11N3O/c8-2-1-7(11)10-5-3-9-4-6-10/h9H,1,3-6H2

InChIKey

KERYLWAUHKMDMD-UHFFFAOYSA-N

Compound name

3-oxo-3-piperazin-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 153.09021 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	154.09749	130.8
[M+Na]+	176.07943	137.5
[M-H]-	152.08293	129.2
[M+NH4]+	171.12403	146.1
[M+K]+	192.05337	135.4
[M+H-H2O]+	136.08747	117.1
[M+HCOO]-	198.08841	144.0
[M+CH3COO]-	212.10406	184.9
[M+Na-2H]-	174.06488	135.4
[M]+	153.08966	120.3
[M]-	153.09076	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe